Fix PPCG governance check findings

Author: cheerly-pku

source/source_hsolver/diago_iter_assist.h

@@ -20,6 +20,7 @@ class DiagoIterAssist
   public:
     static Real PW_DIAG_THR;
     static int PW_DIAG_NMAX;
+    static int PW_DIAG_NDIM;
 
     static Real LCAO_DIAG_THR;
     static int LCAO_DIAG_NMAX;
@@ -153,6 +154,9 @@ typename DiagoIterAssist<T, Device>::Real DiagoIterAssist<T, Device>::avg_iter =
 template <typename T, typename Device>
 int DiagoIterAssist<T, Device>::PW_DIAG_NMAX = 30;
 
+template <typename T, typename Device>
+int DiagoIterAssist<T, Device>::PW_DIAG_NDIM = 4;
+
 template <typename T, typename Device>
 typename DiagoIterAssist<T, Device>::Real DiagoIterAssist<T, Device>::PW_DIAG_THR = 1.0e-2;
 
@@ -175,4 +179,4 @@ template <typename T, typename Device>
 T DiagoIterAssist<T, Device>::zero = static_cast<T>(0.0);
 } // namespace hsolver
 
-#endif
+#endif

source/source_hsolver/diago_params.cpp

@@ -15,6 +15,7 @@ void setup_diago_params_pw(const int istep,
     DiagoIterAssist<T, Device>::need_subspace = ((istep == 0 || istep == 1) && iter == 1) ? false : true;
     DiagoIterAssist<T, Device>::SCF_ITER = iter;
     DiagoIterAssist<T, Device>::PW_DIAG_THR = ethr;
+    DiagoIterAssist<T, Device>::PW_DIAG_NDIM = inp.pw_diag_ndim;
 
     if (inp.calculation != "nscf")
     {
@@ -41,6 +42,7 @@ void setup_diago_params_sdft(const int istep,
 
     DiagoIterAssist<T, Device>::PW_DIAG_THR = ethr;
     DiagoIterAssist<T, Device>::PW_DIAG_NMAX = inp.pw_diag_nmax;
+    DiagoIterAssist<T, Device>::PW_DIAG_NDIM = inp.pw_diag_ndim;
 }
 
 /// Template instantiation for CPU

source/source_hsolver/hsolver_pw.cpp

@@ -456,8 +456,8 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
             pre_condition.data(),
             this->diag_thr,
             this->diag_iter_max,
-            PARAM.inp.pw_diag_ndim,
-            PARAM.globalv.gamma_only_pw,
+            DiagoIterAssist<T, Device>::PW_DIAG_NDIM,
+            this->wfc_basis->gamma_only,
             std::is_same<Device, base_device::DEVICE_CPU>());
     }
     ModuleBase::timer::end("HSolverPW", "solve_psik");

source/source_hsolver/ppcg/diago_ppcg_diag.hpp

@@ -178,7 +178,7 @@ double DiagoPPCG<T, Device>::diag(const HPsiFunc& hpsi_func,
             line_minimize(psi_in, hpsi_.data(), spsi_.data(),
                           p.data(), hp.data(), sp.data(), ncol);
 
-            const bool do_rr = (iter % rr_step_ == 0);
+            const bool do_rr = (iter % rr_step_) == 0;
             if (do_rr)
             {
                 // Rayleigh-Ritz: full subspace diagonalization.